CID 220380

3-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C8H8O4S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
KUTBMATZUQWFSR-UHFFFAOYSA-N
Compound name
3-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

984
Patents

200.01433 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 140.1
[M+Na]+ 223.00355 151.0
[M+NH4]+ 218.04815 147.0
[M+K]+ 238.97749 145.4
[M-H]- 199.00705 139.6
[M+Na-2H]- 220.98900 144.8
[M]+ 200.01378 141.8
[M]- 200.01488 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe